Book Image

Quantum Chemistry and Computing for the Curious

By : Keeper L. Sharkey, Alain Chancé
Book Image

Quantum Chemistry and Computing for the Curious

By: Keeper L. Sharkey, Alain Chancé

Overview of this book

Explore quantum chemical concepts and the postulates of quantum mechanics in a modern fashion, with the intent to see how chemistry and computing intertwine. Along the way you’ll relate these concepts to quantum information theory and computation. We build a framework of computational tools that lead you through traditional computational methods and straight to the forefront of exciting opportunities. These opportunities will rely on achieving next-generation accuracy by going further than the standard approximations such as beyond Born-Oppenheimer calculations. Discover how leveraging quantum chemistry and computing is a key enabler for overcoming major challenges in the broader chemical industry. The skills that you will learn can be utilized to solve new-age business needs that specifically hinge on quantum chemistry
Table of Contents (14 chapters)
Chapter 8: References
Chapter 9:Glossary
Appendix B: Leveraging Jupyter Notebooks on the Cloud
Appendix C: Trademarks


[ASE_0] Atomic Simulation Environment (ASE),

[ASE_1] ASE, The Atoms object,

[ASE_2] ASE Visualization,

[Adamowicz_3] Tung WC, Pavanello M, Adamowicz L., Very accurate potential energy curve of the LiH molecule. TABLE I. Comparison of the convergence of the BO energy, in Eh, for the ground state of LiH molecule at R = 3.015 bohrs, J Chem Phys. 2011 Feb 14;134(6):064117. doi: 10.1063/1.3554211,

[Africa21] IBM Quantum Challenge Africa 2021,

[Burg] Vera von Burg, Guang Hao Low, Thomas Häner, Damian S. Steiger, Markus Reiher, Martin Roetteler, Matthias Troyer, Quantum computing enhanced computational catalysis, 3 Mar 2021, 10.1103/PhysRevResearch.3.033055,